2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

C23H29NO6S — CID 55309409

IUPAC2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1
InChIInChI=1S/C23H29NO6S/c1-3-18-5-4-6-21(17-18)29-15-16-30-23(25)19-11-13-24(14-12-19)31(26,27)22-9-7-20(28-2)8-10-22/h4-10,17,19H,3,11-16H2,1-2H3
InChIKeyBKWNVCVTCFVOHC-UHFFFAOYSA-N
MW447.55 g/mol
LogP3.28
Rot. Bonds9

About 2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55309409) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55309409
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1
InChIInChI=1S/C23H29NO6S/c1-3-18-5-4-6-21(17-18)29-15-16-30-23(25)19-11-13-24(14-12-19)31(26,27)22-9-7-20(28-2)8-10-22/h4-10,17,19H,3,11-16H2,1-2H3
InChIKeyBKWNVCVTCFVOHC-UHFFFAOYSA-N
XLogP3.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55312272
2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
2-(4-methoxyphenyl)ethyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42979943
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42983013
pyridin-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42578108
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 55898287
2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602847
2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 30511430

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 55309409) is 2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is CCc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1.
What is the InChIKey of 2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is BKWNVCVTCFVOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-3-18-5-4-6-21(17-18)29-15-16-30-23(25)19-11-13-24(14-12-19)31(26,27)22-9-7-20(28-2)8-10-22/h4-10,17,19H,3,11-16H2,1-2H3.
What are the key properties of 2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenoxy)ethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55309409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).